CID 3011707

Chembl266754

Structural Information

Molecular Formula
C58H84N9O12Si
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI
InChI=1S/C58H83N9O12Si/c1-37(2)32-45(53(73)63-46(34-48(59)69)54(74)65-47(56(76)77-8)33-40-20-12-9-13-21-40)64-55(75)51(39(4)68)66-52(72)38(3)60-49(70)26-18-19-27-50(71)78-35-41-28-30-67-31-29-42(62-57(67)61-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,68H,18-19,26-36H2,1-8H3,(H8,59,60,61,62,63,64,65,66,69,70,72,73,74,75)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1
InChIKey
AQWOMYDYIOPSAU-URIKAWDGSA-O
Compound name
[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1126.6008 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.6081 300.9
[M+Na]+ 1149.5900 301.6
[M-H]- 1125.5935 303.7
[M+NH4]+ 1144.6346 303.6
[M+K]+ 1165.5640 290.2
[M+H-H2O]+ 1109.5981 274.5
[M+HCOO]- 1171.5990 303.4
[M+CH3COO]- 1185.6147 305.3
[M+Na-2H]- 1147.5755 336.1
[M]+ 1126.6003 349.8
[M]- 1126.6013 349.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe